[2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C23H19N3O6 — CID 5457549

IUPAC[2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1ccccc1OCC(=O)N/N=C\c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O6/c1-16-6-2-4-8-20(16)31-15-22(27)25-24-14-18-7-3-5-9-21(18)32-23(28)17-10-12-19(13-11-17)26(29)30/h2-14H,15H2,1H3,(H,25,27)/b24-14-
InChIKeySCIOFGFZORBJFB-OYKKKHCWSA-N
MW433.42 g/mol
LogP3.65
Rot. Bonds8

About [2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 5457549) has the molecular formula C23H19N3O6 and a molecular weight of 433.42 g/mol. Its IUPAC name is [2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID5457549
Molecular FormulaC23H19N3O6
Molecular Weight433.42 g/mol
Exact Mass433.13
IUPAC Name[2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCc1ccccc1OCC(=O)N/N=C\c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O6/c1-16-6-2-4-8-20(16)31-15-22(27)25-24-14-18-7-3-5-9-21(18)32-23(28)17-10-12-19(13-11-17)26(29)30/h2-14H,15H2,1H3,(H,25,27)/b24-14-
InChIKeySCIOFGFZORBJFB-OYKKKHCWSA-N
XLogP3.65
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966530
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
[4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6025641
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3823880
[2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 5079254
[2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6090277
2-(2-methylphenoxy)-N-[(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 2251128
[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6065706
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407
[2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate
CID 6241633

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 5457549) is [2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is Cc1ccccc1OCC(=O)N/N=C\c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is SCIOFGFZORBJFB-OYKKKHCWSA-N. The full InChI is InChI=1S/C23H19N3O6/c1-16-6-2-4-8-20(16)31-15-22(27)25-24-14-18-7-3-5-9-21(18)32-23(28)17-10-12-19(13-11-17)26(29)30/h2-14H,15H2,1H3,(H,25,27)/b24-14-.
What are the key properties of [2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 433.42 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 5457549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).